Applicability of molecular statics simulation to partial dislocations in GaAs

The suitability of molecular statics (MS) simulations to model the structure of 90° glide set partial dislocation cores in GaAs is analyzed. In the MS simulations the atomic positions are iteratively relaxed by energy minimization, for which a Tersoff potential parametrization appropriate for nanostructures has been used. We show that for the Ga terminated partial the resulting bond lengths of the atoms in the dislocation core agree within 5-10% with those of previous density functional theory studies, whereas a significant discrepancy appears in the case of the As terminated partial.

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